SEQ2FUN

BioLiP

PDB CCD ID: A1BPV
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3
InChI: InChI=1S/C15H21N3O3/c1-21-10-12-5-2-3-7-13(12)17-15(20)18-8-4-6-11(9-18)14(16)19/h2-3,5,7,11H,4,6,8-10H2,1H3,(H2,16,19)(H,17,20)/t11-/m0/s1
InChIKey: GUBBGFXTNMOAAR-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COCc1ccccc1NC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0COCc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385COCc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=C(Nc1ccccc1COC)N1CCCC(C1)C(N)=O
CACTVS 3.385COCc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O
Name:(3S)-N~1~-[2-(methoxymethyl)phenyl]piperidine-1,3-dicarboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).